1-(4-carboxyphenyl)-4-cyanopyrrole-3-carboxylic acid

C13H8N2O4 — CID 59477916

IUPAC1-(4-carboxyphenyl)-4-cyanopyrrole-3-carboxylic acid
SMILESN#Cc1cn(-c2ccc(C(=O)O)cc2)cc1C(=O)O
InChIInChI=1S/C13H8N2O4/c14-5-9-6-15(7-11(9)13(18)19)10-3-1-8(2-4-10)12(16)17/h1-4,6-7H,(H,16,17)(H,18,19)
InChIKeyKQLDIEFEUOUYFI-UHFFFAOYSA-N
MW256.22 g/mol
LogP1.75
Rot. Bonds3

About 1-(4-carboxyphenyl)-4-cyanopyrrole-3-carboxylic acid

1-(4-carboxyphenyl)-4-cyanopyrrole-3-carboxylic acid (PubChem CID 59477916) has the molecular formula C13H8N2O4 and a molecular weight of 256.22 g/mol. Its IUPAC name is 1-(4-carboxyphenyl)-4-cyanopyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-carboxyphenyl)-4-cyanopyrrole-3-carboxylic acid
PubChem CID59477916
Molecular FormulaC13H8N2O4
Molecular Weight256.22 g/mol
Exact Mass256.05
IUPAC Name1-(4-carboxyphenyl)-4-cyanopyrrole-3-carboxylic acid
SMILESN#Cc1cn(-c2ccc(C(=O)O)cc2)cc1C(=O)O
InChIInChI=1S/C13H8N2O4/c14-5-9-6-15(7-11(9)13(18)19)10-3-1-8(2-4-10)12(16)17/h1-4,6-7H,(H,16,17)(H,18,19)
InChIKeyKQLDIEFEUOUYFI-UHFFFAOYSA-N
XLogP1.75
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-but-1-ynyl-1-(4-carboxyphenyl)pyrrole-3-carboxylic acid
CID 145494047
4-(3-cyano-4-naphthalen-2-ylpyrrol-1-yl)benzoic acid
CID 59478076
4-[3-(2-aminoethynyl)-4-(4-cyanophenyl)pyrrol-1-yl]benzoic acid
CID 145494243
4-[3-cyano-4-(2-ethoxyphenyl)pyrrol-1-yl]benzoic acid
CID 145494387
4-(3-cyano-4-phenylpyrrol-1-yl)-2-methylbenzoic acid
CID 118052357
4-[3-cyano-4-[2-(3-hydroxypropoxy)phenyl]pyrrol-1-yl]benzoic acid
CID 59478054
4-(4-cyano-2,3-dimethylpyrrol-1-yl)benzoic acid
CID 59477723
4-[3-cyano-4-[2-[(2-methoxyphenyl)methoxy]phenyl]pyrrol-1-yl]benzoic acid
CID 59477754
4-(5-amino-4-cyanopyrazol-1-yl)benzoic acid
CID 2451195
4-[3-(2-aminoethynyl)-4-(2-methylpropyl)pyrrol-1-yl]benzoic acid
CID 145494151
silver;terephthalic acid;zinc
CID 88512761
terephthalic acid
CID 160582437

Frequently Asked Questions

What is the IUPAC name of 1-(4-carboxyphenyl)-4-cyanopyrrole-3-carboxylic acid?
The IUPAC name of 1-(4-carboxyphenyl)-4-cyanopyrrole-3-carboxylic acid (CID 59477916) is 1-(4-carboxyphenyl)-4-cyanopyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(4-carboxyphenyl)-4-cyanopyrrole-3-carboxylic acid?
The canonical SMILES for 1-(4-carboxyphenyl)-4-cyanopyrrole-3-carboxylic acid is N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1C(=O)O.
What is the InChIKey of 1-(4-carboxyphenyl)-4-cyanopyrrole-3-carboxylic acid?
The InChIKey is KQLDIEFEUOUYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O4/c14-5-9-6-15(7-11(9)13(18)19)10-3-1-8(2-4-10)12(16)17/h1-4,6-7H,(H,16,17)(H,18,19).
What are the key properties of 1-(4-carboxyphenyl)-4-cyanopyrrole-3-carboxylic acid?
1-(4-carboxyphenyl)-4-cyanopyrrole-3-carboxylic acid has a molecular weight of 256.22 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-carboxyphenyl)-4-cyanopyrrole-3-carboxylic acid is sourced from PubChem (CID 59477916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).